(3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide

C22H28F3N9OS — CID 58333971

IUPAC(3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC[C@H](C(=O)NCCN)C3)nc2s1
InChIInChI=1S/C22H28F3N9OS/c1-2-3-14-10-15-17(32-8-9-34-16(12-32)30-31-20(34)22(23,24)25)28-21(29-19(15)36-14)33-7-4-13(11-33)18(35)27-6-5-26/h10,13H,2-9,11-12,26H2,1H3,(H,27,35)/t13-/m0/s1
InChIKeyPZYBOKUWHKNERF-ZDUSSCGKSA-N
MW523.59 g/mol
LogP2.18
Rot. Bonds7

About (3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide

(3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide (PubChem CID 58333971) has the molecular formula C22H28F3N9OS and a molecular weight of 523.59 g/mol. Its IUPAC name is (3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide
PubChem CID58333971
Molecular FormulaC22H28F3N9OS
Molecular Weight523.59 g/mol
Exact Mass523.21
IUPAC Name(3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC[C@H](C(=O)NCCN)C3)nc2s1
InChIInChI=1S/C22H28F3N9OS/c1-2-3-14-10-15-17(32-8-9-34-16(12-32)30-31-20(34)22(23,24)25)28-21(29-19(15)36-14)33-7-4-13(11-33)18(35)27-6-5-26/h10,13H,2-9,11-12,26H2,1H3,(H,27,35)/t13-/m0/s1
InChIKeyPZYBOKUWHKNERF-ZDUSSCGKSA-N
XLogP2.18
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

N-[[(3R)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methyl]acetamide
CID 58333887
N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
CID 123989575
2-(3-methylpiperidin-1-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 70909950
2-methyl-N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]propanamide
CID 67230474
N-methylbutanamide;6-propyl-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 143953349
1-methyl-4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one
CID 58333943
dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium
CID 163456121
1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol
CID 76764838
tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 58333974
3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]propanoic acid
CID 58333751
1-(5-chlorothiophen-2-yl)sulfonyl-3-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]urea
CID 58334232
1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid
CID 58334020

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide (CID 58333971) is (3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC[C@H](C(=O)NCCN)C3)nc2s1.
What is the InChIKey of (3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is PZYBOKUWHKNERF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H28F3N9OS/c1-2-3-14-10-15-17(32-8-9-34-16(12-32)30-31-20(34)22(23,24)25)28-21(29-19(15)36-14)33-7-4-13(11-33)18(35)27-6-5-26/h10,13H,2-9,11-12,26H2,1H3,(H,27,35)/t13-/m0/s1.
What are the key properties of (3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide?
(3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58333971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).